CID 485577

Ac-asp-d-glu-leu-glu-cha-cys-pro-cha-nh2

Structural Information

Molecular Formula
C46H75N9O14S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C46H75N9O14S/c1-25(2)20-32(52-41(64)29(15-17-36(56)57)49-40(63)28(47)23-38(60)61)43(66)50-30(16-18-37(58)59)42(65)53-33(22-27-12-7-4-8-13-27)44(67)54-34(24-70)46(69)55-19-9-14-35(55)45(68)51-31(39(48)62)21-26-10-5-3-6-11-26/h25-35,70H,3-24,47H2,1-2H3,(H2,48,62)(H,49,63)(H,50,66)(H,51,68)(H,52,64)(H,53,65)(H,54,67)(H,56,57)(H,58,59)(H,60,61)/t28-,29+,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
RIHURLNNSMFTQB-OGNLOKFRSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1009.51544 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5227 303.9
[M+Na]+ 1032.5047 296.4
[M-H]- 1008.5082 309.7
[M+NH4]+ 1027.5493 304.6
[M+K]+ 1048.4786 297.8
[M+H-H2O]+ 992.51270 278.5
[M+HCOO]- 1054.5136 304.0
[M+CH3COO]- 1068.5293 305.7
[M+Na-2H]- 1030.4901 342.2
[M]+ 1009.5149 337.2
[M]- 1009.5160 337.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.